(3aR,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboximidamide

C9H14N4O2 — CID 129495938

IUPAC(3aR,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboximidamide
SMILES[H]/N=C(\N)N1C[C@@H]2C(=O)N(CC)C(=O)[C@@H]2C1
InChIInChI=1S/C9H14N4O2/c1-2-13-7(14)5-3-12(9(10)11)4-6(5)8(13)15/h5-6H,2-4H2,1H3,(H3,10,11)/t5-,6+
InChIKeyIGZPIVNFLUWWET-OLQVQODUSA-N
MW210.24 g/mol
LogP-1.18
Rot. Bonds1

About (3aR,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboximidamide

(3aR,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboximidamide (PubChem CID 129495938) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is (3aR,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboximidamide.

Molecular Properties

Compound Name(3aR,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboximidamide
PubChem CID129495938
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name(3aR,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboximidamide
SMILES[H]/N=C(\N)N1C[C@@H]2C(=O)N(CC)C(=O)[C@@H]2C1
InChIInChI=1S/C9H14N4O2/c1-2-13-7(14)5-3-12(9(10)11)4-6(5)8(13)15/h5-6H,2-4H2,1H3,(H3,10,11)/t5-,6+
InChIKeyIGZPIVNFLUWWET-OLQVQODUSA-N
XLogP-1.18
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboximidamide?
The IUPAC name of (3aR,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboximidamide (CID 129495938) is (3aR,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboximidamide.
What is the SMILES notation for (3aR,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboximidamide?
The canonical SMILES for (3aR,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboximidamide is [H]/N=C(\N)N1C[C@@H]2C(=O)N(CC)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboximidamide?
The InChIKey is IGZPIVNFLUWWET-OLQVQODUSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-2-13-7(14)5-3-12(9(10)11)4-6(5)8(13)15/h5-6H,2-4H2,1H3,(H3,10,11)/t5-,6+.
What are the key properties of (3aR,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboximidamide?
(3aR,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboximidamide has a molecular weight of 210.24 g/mol, XLogP of -1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboximidamide is sourced from PubChem (CID 129495938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).